REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1svt_1_U DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.814 121.507 118.700 -0.011 0.000 2.530 2 N HA 0.541 5.281 4.740 -0.000 0.000 0.273 2 N C -0.591 174.910 175.510 -0.016 0.000 1.173 2 N CA -0.382 52.660 53.050 -0.013 0.000 0.967 2 N CB 1.047 39.528 38.487 -0.010 0.000 1.109 2 N HN 0.637 nan 8.380 nan 0.000 0.453 3 I N -0.459 120.099 120.570 -0.020 0.000 3.269 3 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 3 I C 0.719 176.821 176.117 -0.025 0.000 1.152 3 I CA -0.461 60.824 61.300 -0.025 0.000 1.263 3 I CB -0.165 37.817 38.000 -0.030 0.000 1.439 3 I HN 0.728 nan 8.210 nan 0.000 0.637 4 R N 2.115 122.596 120.500 -0.031 0.000 2.810 4 R HA 0.472 4.812 4.340 -0.000 0.000 0.280 4 R C -2.884 173.389 176.300 -0.045 0.000 1.517 4 R CA -1.245 54.837 56.100 -0.032 0.000 1.063 4 R CB 0.646 30.931 30.300 -0.026 0.000 1.275 4 R HN 0.652 nan 8.270 nan 0.000 0.464 5 P HA 0.059 nan 4.420 nan 0.000 0.271 5 P C -0.742 176.506 177.300 -0.087 0.000 1.218 5 P CA -0.449 62.611 63.100 -0.066 0.000 0.780 5 P CB 0.905 32.573 31.700 -0.052 0.000 0.901 6 L N 5.428 126.560 121.223 -0.152 0.000 2.407 6 L HA 0.180 4.520 4.340 -0.000 0.000 0.261 6 L C -0.193 176.394 176.870 -0.473 0.000 1.108 6 L CA -0.218 54.447 54.840 -0.292 0.000 0.995 6 L CB -1.835 40.023 42.059 -0.335 0.000 1.349 6 L HN 0.777 nan 8.230 nan 0.000 0.423 7 H N 1.501 120.564 119.070 -0.012 0.000 2.902 7 H HA -0.258 4.298 4.556 -0.000 0.000 0.256 7 H C 0.649 175.970 175.328 -0.011 0.000 0.685 7 H CA 0.953 56.995 56.048 -0.010 0.000 0.809 7 H CB -0.992 28.765 29.762 -0.007 0.000 1.375 7 H HN 0.829 nan 8.280 nan 0.000 0.265 8 D N -0.520 119.969 120.400 0.148 0.000 2.265 8 D HA -0.236 4.404 4.640 -0.000 0.000 0.165 8 D C -0.273 176.046 176.300 0.032 0.000 1.190 8 D CA 1.711 55.768 54.000 0.095 0.000 1.121 8 D CB -0.373 40.518 40.800 0.151 0.000 1.158 8 D HN 0.874 nan 8.370 nan 0.000 0.481 9 R N 0.245 120.743 120.500 -0.002 0.000 2.410 9 R HA 0.626 4.966 4.340 -0.000 0.000 0.288 9 R C -0.265 176.013 176.300 -0.037 0.000 1.051 9 R CA -0.522 55.556 56.100 -0.037 0.000 1.021 9 R CB 1.650 31.908 30.300 -0.070 0.000 1.032 9 R HN 0.072 nan 8.270 nan 0.000 0.481 10 V N 4.007 123.890 119.914 -0.052 0.000 2.680 10 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 10 V C 0.260 176.307 176.094 -0.079 0.000 1.052 10 V CA -0.846 61.421 62.300 -0.054 0.000 0.908 10 V CB 2.174 33.967 31.823 -0.049 0.000 1.001 10 V HN 0.566 nan 8.190 nan 0.000 0.431 11 I N 4.939 125.470 120.570 -0.065 0.000 2.330 11 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 11 I C -0.304 175.773 176.117 -0.066 0.000 1.001 11 I CA -0.702 60.555 61.300 -0.073 0.000 1.193 11 I CB 1.609 39.576 38.000 -0.055 0.000 1.345 11 I HN 0.528 nan 8.210 nan 0.000 0.461 12 V N 3.395 123.252 119.914 -0.095 0.000 2.914 12 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 12 V C -0.705 175.362 176.094 -0.044 0.000 1.084 12 V CA -0.918 61.342 62.300 -0.067 0.000 0.963 12 V CB 1.950 33.716 31.823 -0.095 0.000 1.025 12 V HN 0.807 nan 8.190 nan 0.000 0.432 13 K N 2.672 123.077 120.400 0.008 0.000 2.307 13 K HA 0.612 4.932 4.320 -0.000 0.000 0.263 13 K C -0.143 176.504 176.600 0.078 0.000 0.973 13 K CA -0.753 55.550 56.287 0.026 0.000 0.846 13 K CB 2.357 34.867 32.500 0.017 0.000 1.100 13 K HN 0.818 nan 8.250 nan 0.000 0.438 14 R N 2.295 122.856 120.500 0.102 0.000 2.873 14 R HA -0.009 4.331 4.340 -0.000 0.000 0.267 14 R C -0.042 176.309 176.300 0.085 0.000 1.009 14 R CA 0.634 56.822 56.100 0.148 0.000 1.152 14 R CB 0.606 30.989 30.300 0.139 0.000 1.047 14 R HN 0.727 nan 8.270 nan 0.000 0.470 15 K N 0.984 121.424 120.400 0.067 0.000 3.336 15 K HA 0.168 4.488 4.320 -0.000 0.000 0.252 15 K C -0.380 176.233 176.600 0.022 0.000 1.031 15 K CA -0.564 55.743 56.287 0.034 0.000 1.690 15 K CB 0.115 32.627 32.500 0.019 0.000 2.591 15 K HN 0.484 nan 8.250 nan 0.000 0.798 16 E N 2.066 122.272 120.200 0.009 0.000 2.227 16 E HA 0.127 4.477 4.350 -0.000 0.000 0.282 16 E C -0.753 175.847 176.600 -0.000 0.000 1.015 16 E CA -0.300 56.103 56.400 0.005 0.000 0.823 16 E CB 1.439 31.139 29.700 0.001 0.000 1.081 16 E HN 0.138 nan 8.360 nan 0.000 0.396 17 V N 4.428 124.344 119.914 0.003 0.000 2.399 17 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 17 V C 0.511 176.603 176.094 -0.004 0.000 1.089 17 V CA 0.581 62.882 62.300 0.001 0.000 1.196 17 V CB -1.687 30.140 31.823 0.006 0.000 1.221 17 V HN 0.751 nan 8.190 nan 0.000 0.482 18 E N 1.976 122.170 120.200 -0.010 0.000 2.369 18 E HA -0.174 4.176 4.350 -0.000 0.000 0.165 18 E C 0.407 177.002 176.600 -0.009 0.000 1.622 18 E CA 0.369 56.761 56.400 -0.012 0.000 0.660 18 E CB -0.812 28.882 29.700 -0.010 0.000 1.085 18 E HN 0.794 nan 8.360 nan 0.000 0.346 19 T N 2.607 117.155 114.554 -0.010 0.000 2.656 19 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 19 T C 0.501 175.197 174.700 -0.006 0.000 1.017 19 T CA 0.310 62.406 62.100 -0.007 0.000 1.216 19 T CB 0.102 68.966 68.868 -0.007 0.000 0.989 19 T HN 0.139 nan 8.240 nan 0.000 0.507 20 K N 3.508 123.906 120.400 -0.004 0.000 2.046 20 K HA 0.081 4.401 4.320 -0.000 0.000 0.248 20 K C 1.019 177.616 176.600 -0.004 0.000 1.123 20 K CA 0.183 56.468 56.287 -0.004 0.000 1.145 20 K CB -0.292 32.207 32.500 -0.002 0.000 1.028 20 K HN 0.748 nan 8.250 nan 0.000 0.354 21 S N -0.201 115.496 115.700 -0.005 0.000 2.436 21 S HA 0.091 4.561 4.470 -0.000 0.000 0.207 21 S C 0.360 174.956 174.600 -0.006 0.000 0.847 21 S CA -0.249 57.948 58.200 -0.005 0.000 1.623 21 S CB -0.356 62.841 63.200 -0.005 0.000 1.267 21 S HN 0.405 nan 8.310 nan 0.000 0.591 22 A N 1.447 124.263 122.820 -0.007 0.000 2.591 22 A HA 0.486 4.806 4.320 -0.000 0.000 0.244 22 A C 1.729 179.308 177.584 -0.007 0.000 1.031 22 A CA 1.279 53.311 52.037 -0.008 0.000 0.767 22 A CB -1.106 17.888 19.000 -0.010 0.000 0.942 22 A HN 2.138 nan 8.150 nan 0.000 0.514 23 G N 1.378 110.173 108.800 -0.007 0.000 2.490 23 G HA2 0.181 4.141 3.960 -0.000 0.000 0.214 23 G HA3 0.181 4.141 3.960 -0.000 0.000 0.214 23 G C 1.359 176.256 174.900 -0.005 0.000 1.151 23 G CA 0.976 46.072 45.100 -0.006 0.000 0.684 23 G HN 2.745 nan 8.290 nan 0.000 0.518 24 G N -0.389 108.408 108.800 -0.005 0.000 1.960 24 G HA2 0.217 4.177 3.960 -0.000 0.000 0.066 24 G HA3 0.217 4.177 3.960 -0.000 0.000 0.066 24 G C 0.912 175.810 174.900 -0.004 0.000 0.709 24 G CA 0.395 45.492 45.100 -0.004 0.000 1.109 24 G HN 0.827 nan 8.290 nan 0.000 0.343 25 I N 1.668 122.236 120.570 -0.003 0.000 2.876 25 I HA 0.132 4.302 4.170 -0.000 0.000 0.264 25 I C 0.795 176.911 176.117 -0.003 0.000 1.204 25 I CA 0.429 61.727 61.300 -0.003 0.000 1.485 25 I CB 0.223 38.221 38.000 -0.002 0.000 1.103 25 I HN -0.022 nan 8.210 nan 0.000 0.446 26 V N 3.170 123.082 119.914 -0.003 0.000 2.470 26 V HA 0.022 4.142 4.120 -0.000 0.000 0.276 26 V C 0.241 176.333 176.094 -0.003 0.000 1.040 26 V CA -0.173 62.126 62.300 -0.003 0.000 1.008 26 V CB 1.336 33.157 31.823 -0.003 0.000 0.990 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 L N 5.739 126.960 121.223 -0.003 0.000 2.401 27 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 27 L C 0.974 177.842 176.870 -0.003 0.000 1.151 27 L CA 0.057 54.895 54.840 -0.003 0.000 0.942 27 L CB 0.780 42.838 42.059 -0.002 0.000 1.283 27 L HN 0.810 nan 8.230 nan 0.000 0.442 28 T N 3.945 118.497 114.554 -0.003 0.000 2.751 28 T HA 0.166 4.516 4.350 -0.000 0.000 0.279 28 T C 0.856 175.555 174.700 -0.003 0.000 0.941 28 T CA -0.048 62.050 62.100 -0.004 0.000 1.192 28 T CB -0.140 68.725 68.868 -0.005 0.000 0.883 28 T HN 0.751 nan 8.240 nan 0.000 0.534 29 G N 4.085 112.884 108.800 -0.002 0.000 2.491 29 G HA2 0.209 4.169 3.960 -0.000 0.000 0.238 29 G HA3 0.209 4.169 3.960 -0.000 0.000 0.238 29 G C 0.282 175.181 174.900 -0.001 0.000 1.277 29 G CA -0.628 44.471 45.100 -0.001 0.000 0.851 29 G HN 0.796 nan 8.290 nan 0.000 0.573 30 S N 0.469 116.169 115.700 -0.001 0.000 2.752 30 S HA 0.205 4.675 4.470 -0.000 0.000 0.329 30 S C 1.236 175.836 174.600 -0.000 0.000 1.204 30 S CA 0.210 58.410 58.200 -0.000 0.000 1.252 30 S CB -0.233 62.968 63.200 0.001 0.000 1.053 30 S HN 0.978 nan 8.310 nan 0.000 0.533 31 A N 4.570 127.389 122.820 -0.001 0.000 2.640 31 A HA 0.638 4.958 4.320 -0.000 0.000 0.282 31 A C 0.853 178.437 177.584 -0.000 0.000 1.357 31 A CA 0.193 52.229 52.037 -0.001 0.000 0.946 31 A CB -0.865 18.133 19.000 -0.002 0.000 1.065 31 A HN 1.930 nan 8.150 nan 0.000 0.541 32 A N -1.333 121.488 122.820 0.001 0.000 1.977 32 A HA 0.350 4.670 4.320 -0.000 0.000 0.256 32 A C 0.333 177.918 177.584 0.002 0.000 1.365 32 A CA 0.976 53.015 52.037 0.003 0.000 0.721 32 A CB -1.663 17.340 19.000 0.004 0.000 1.192 32 A HN 2.480 nan 8.150 nan 0.000 0.289 33 A N 0.607 123.428 122.820 0.001 0.000 2.586 33 A HA 0.866 5.186 4.320 -0.000 0.000 0.291 33 A C -0.587 176.997 177.584 -0.000 0.000 1.062 33 A CA 0.085 52.122 52.037 -0.001 0.000 0.666 33 A CB 0.878 19.874 19.000 -0.006 0.000 1.281 33 A HN 1.402 nan 8.150 nan 0.000 0.421 34 K N -0.305 120.093 120.400 -0.003 0.000 2.279 34 K HA 0.791 5.111 4.320 -0.000 0.000 0.238 34 K C -0.174 176.414 176.600 -0.020 0.000 1.084 34 K CA -0.211 56.076 56.287 -0.000 0.000 0.885 34 K CB 1.929 34.440 32.500 0.017 0.000 1.319 34 K HN 0.834 nan 8.250 nan 0.000 0.494 35 S N -0.780 114.909 115.700 -0.019 0.000 2.508 35 S HA 0.260 4.730 4.470 -0.000 0.000 0.284 35 S C 0.417 174.929 174.600 -0.146 0.000 1.192 35 S CA -0.221 57.944 58.200 -0.058 0.000 1.070 35 S CB 0.612 63.796 63.200 -0.027 0.000 1.004 35 S HN 0.648 nan 8.310 nan 0.000 0.493 36 T N 2.078 116.476 114.554 -0.260 0.000 3.022 36 T HA 0.348 4.698 4.350 -0.000 0.000 0.250 36 T C 0.593 174.828 174.700 -0.776 0.000 1.060 36 T CA -0.165 61.590 62.100 -0.574 0.000 1.013 36 T CB 0.029 68.663 68.868 -0.391 0.000 0.982 36 T HN 0.419 nan 8.240 nan 0.000 0.508 37 R N 0.988 121.276 120.500 -0.353 0.000 2.500 37 R HA 0.758 5.098 4.340 -0.000 0.000 0.275 37 R C 0.444 176.753 176.300 0.016 0.000 1.051 37 R CA 0.359 56.353 56.100 -0.177 0.000 1.088 37 R CB 1.158 31.411 30.300 -0.079 0.000 1.063 37 R HN 0.462 nan 8.270 nan 0.000 0.511 38 G N -0.050 108.839 108.800 0.148 0.000 2.601 38 G HA2 0.319 4.279 3.960 -0.000 0.000 0.291 38 G HA3 0.319 4.279 3.960 -0.000 0.000 0.291 38 G C -1.671 173.316 174.900 0.145 0.000 1.456 38 G CA -0.567 44.674 45.100 0.235 0.000 0.804 38 G HN 0.435 nan 8.290 nan 0.000 0.499 39 E N 0.165 120.423 120.200 0.096 0.000 2.183 39 E HA 0.543 4.893 4.350 -0.000 0.000 0.271 39 E C -0.211 176.411 176.600 0.038 0.000 0.919 39 E CA -0.602 55.832 56.400 0.057 0.000 0.781 39 E CB 2.133 31.856 29.700 0.038 0.000 1.140 39 E HN 0.273 nan 8.360 nan 0.000 0.402 40 V N 5.525 125.457 119.914 0.029 0.000 2.715 40 V HA 0.031 4.151 4.120 -0.000 0.000 0.299 40 V C 1.045 177.141 176.094 0.003 0.000 1.054 40 V CA 0.402 62.709 62.300 0.011 0.000 1.077 40 V CB 0.975 32.805 31.823 0.012 0.000 0.972 40 V HN 0.757 nan 8.190 nan 0.000 0.484 41 L N 2.626 123.845 121.223 -0.007 0.000 2.663 41 L HA 0.638 4.978 4.340 -0.000 0.000 0.218 41 L C 0.689 177.553 176.870 -0.010 0.000 1.043 41 L CA 0.708 55.543 54.840 -0.008 0.000 0.876 41 L CB 0.222 42.273 42.059 -0.012 0.000 1.263 41 L HN 0.724 nan 8.230 nan 0.000 0.486 42 A N -0.185 122.625 122.820 -0.016 0.000 2.606 42 A HA 0.780 5.100 4.320 -0.000 0.000 0.293 42 A C -1.525 176.049 177.584 -0.017 0.000 1.082 42 A CA -0.426 51.602 52.037 -0.015 0.000 0.685 42 A CB 2.004 20.993 19.000 -0.019 0.000 1.284 42 A HN -0.190 nan 8.150 nan 0.000 0.408 43 V N 0.721 120.629 119.914 -0.011 0.000 2.733 43 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 43 V C 0.843 176.937 176.094 -0.000 0.000 1.084 43 V CA -0.128 62.169 62.300 -0.006 0.000 0.905 43 V CB 1.718 33.541 31.823 0.001 0.000 1.010 43 V HN 1.480 nan 8.190 nan 0.000 0.424 44 G N 2.197 110.999 108.800 0.004 0.000 2.621 44 G HA2 0.207 4.167 3.960 -0.000 0.000 0.271 44 G HA3 0.207 4.167 3.960 -0.000 0.000 0.271 44 G C 0.761 175.690 174.900 0.048 0.000 1.236 44 G CA -0.294 44.819 45.100 0.022 0.000 0.958 44 G HN 0.690 nan 8.290 nan 0.000 0.512 45 N N 0.363 119.110 118.700 0.078 0.000 1.997 45 N HA -0.018 4.722 4.740 -0.000 0.000 0.198 45 N C 1.079 176.623 175.510 0.055 0.000 1.063 45 N CA 1.759 54.848 53.050 0.066 0.000 0.860 45 N CB -0.459 38.074 38.487 0.078 0.000 1.063 45 N HN 0.823 nan 8.380 nan 0.000 0.424 46 G N -0.919 107.926 108.800 0.075 0.000 2.342 46 G HA2 0.286 4.246 3.960 -0.000 0.000 0.297 46 G HA3 0.286 4.246 3.960 -0.000 0.000 0.297 46 G C -1.501 173.410 174.900 0.019 0.000 1.313 46 G CA -0.822 44.302 45.100 0.039 0.000 0.830 46 G HN 0.205 nan 8.290 nan 0.000 0.506 47 R N -0.148 120.351 120.500 -0.003 0.000 2.438 47 R HA 0.394 4.734 4.340 -0.000 0.000 0.287 47 R C 1.013 177.254 176.300 -0.098 0.000 1.077 47 R CA -0.349 55.734 56.100 -0.027 0.000 1.034 47 R CB 0.384 30.682 30.300 -0.003 0.000 0.993 47 R HN 0.438 nan 8.270 nan 0.000 0.459 48 I N 3.990 124.460 120.570 -0.167 0.000 2.480 48 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 48 I C 0.821 176.885 176.117 -0.088 0.000 1.124 48 I CA 0.132 61.327 61.300 -0.176 0.000 1.444 48 I CB -0.157 37.688 38.000 -0.257 0.000 1.098 48 I HN 0.490 nan 8.210 nan 0.000 0.428 49 L N 1.939 123.127 121.223 -0.058 0.000 2.654 49 L HA -0.235 4.105 4.340 -0.000 0.000 0.309 49 L C 1.218 178.072 176.870 -0.027 0.000 1.267 49 L CA 0.826 55.648 54.840 -0.030 0.000 0.866 49 L CB -0.152 41.898 42.059 -0.014 0.000 1.108 49 L HN 0.406 nan 8.230 nan 0.000 0.516 50 E N 1.316 121.505 120.200 -0.019 0.000 4.047 50 E HA -0.316 4.034 4.350 -0.000 0.000 0.340 50 E C 0.701 177.290 176.600 -0.019 0.000 0.720 50 E CA 1.071 57.461 56.400 -0.016 0.000 1.320 50 E CB -0.946 28.746 29.700 -0.013 0.000 1.685 50 E HN 0.930 nan 8.360 nan 0.000 0.416 51 N N -1.455 117.231 118.700 -0.025 0.000 3.773 51 N HA -0.260 4.480 4.740 -0.000 0.000 0.227 51 N C 0.538 176.030 175.510 -0.029 0.000 0.182 51 N CA 3.210 56.244 53.050 -0.026 0.000 3.385 51 N CB -1.726 36.750 38.487 -0.018 0.000 1.230 51 N HN 1.044 nan 8.380 nan 0.000 0.280 52 G N 1.526 110.313 108.800 -0.022 0.000 2.924 52 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.327 52 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.327 52 G C 0.553 175.437 174.900 -0.027 0.000 0.238 52 G CA 1.451 46.538 45.100 -0.021 0.000 1.219 52 G HN 0.937 nan 8.290 nan 0.000 0.261 53 E N 0.276 120.460 120.200 -0.027 0.000 3.586 53 E HA -0.288 4.062 4.350 -0.000 0.000 0.433 53 E C 0.611 177.183 176.600 -0.046 0.000 1.629 53 E CA 2.022 58.403 56.400 -0.031 0.000 1.590 53 E CB -0.659 29.029 29.700 -0.021 0.000 1.485 53 E HN 0.924 nan 8.360 nan 0.000 0.412 54 V N 0.956 120.846 119.914 -0.040 0.000 2.697 54 V HA 0.205 4.325 4.120 -0.000 0.000 0.296 54 V C -0.799 175.278 176.094 -0.027 0.000 1.140 54 V CA -0.943 61.327 62.300 -0.050 0.000 0.921 54 V CB 1.607 33.393 31.823 -0.061 0.000 1.036 54 V HN 0.497 nan 8.190 nan 0.000 0.438 55 K N 4.946 125.333 120.400 -0.022 0.000 2.258 55 K HA 0.545 4.865 4.320 -0.000 0.000 0.284 55 K C -2.675 173.924 176.600 -0.002 0.000 1.051 55 K CA -1.379 54.902 56.287 -0.010 0.000 0.923 55 K CB 1.796 34.292 32.500 -0.007 0.000 1.046 55 K HN 0.346 nan 8.250 nan 0.000 0.474 56 P HA 0.088 nan 4.420 nan 0.000 0.272 56 P C -0.138 177.169 177.300 0.011 0.000 1.240 56 P CA -0.326 62.779 63.100 0.009 0.000 0.791 56 P CB 0.627 32.332 31.700 0.008 0.000 0.978 57 L N 0.854 122.085 121.223 0.015 0.000 2.439 57 L HA 0.241 4.581 4.340 -0.000 0.000 0.259 57 L C 0.949 177.827 176.870 0.013 0.000 1.129 57 L CA -0.220 54.629 54.840 0.015 0.000 0.803 57 L CB 0.100 42.169 42.059 0.018 0.000 1.161 57 L HN 0.238 nan 8.230 nan 0.000 0.462 58 D N -0.535 119.873 120.400 0.014 0.000 2.328 58 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 58 D C -0.148 176.161 176.300 0.015 0.000 1.072 58 D CA 0.219 54.227 54.000 0.014 0.000 0.850 58 D CB 0.352 41.161 40.800 0.014 0.000 0.922 58 D HN 0.228 nan 8.370 nan 0.000 0.516 59 V N -0.692 119.231 119.914 0.015 0.000 2.370 59 V HA 0.395 4.515 4.120 -0.000 0.000 0.283 59 V C -0.114 175.987 176.094 0.012 0.000 1.023 59 V CA -1.240 61.070 62.300 0.016 0.000 0.857 59 V CB 1.246 33.080 31.823 0.018 0.000 0.985 59 V HN -0.059 nan 8.190 nan 0.000 0.443 60 K N 3.511 123.918 120.400 0.012 0.000 2.174 60 K HA 0.563 4.883 4.320 -0.000 0.000 0.275 60 K C -0.335 176.270 176.600 0.009 0.000 1.015 60 K CA -0.781 55.512 56.287 0.010 0.000 0.933 60 K CB 1.713 34.219 32.500 0.009 0.000 1.025 60 K HN 0.481 nan 8.250 nan 0.000 0.463 61 V N 2.494 122.412 119.914 0.006 0.000 2.546 61 V HA 0.030 4.150 4.120 -0.000 0.000 0.279 61 V C 1.302 177.400 176.094 0.007 0.000 0.968 61 V CA 1.636 63.939 62.300 0.005 0.000 1.157 61 V CB -0.838 30.986 31.823 0.002 0.000 0.938 61 V HN 1.184 nan 8.190 nan 0.000 0.464 62 G N 3.233 112.039 108.800 0.010 0.000 2.173 62 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.142 62 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.142 62 G C -0.266 174.643 174.900 0.015 0.000 1.019 62 G CA -0.377 44.729 45.100 0.011 0.000 0.699 62 G HN 0.611 nan 8.290 nan 0.000 0.495 63 D N 0.378 120.789 120.400 0.019 0.000 2.339 63 D HA 0.403 5.043 4.640 -0.000 0.000 0.245 63 D C 0.882 177.201 176.300 0.031 0.000 1.115 63 D CA 0.118 54.131 54.000 0.023 0.000 0.917 63 D CB 1.268 42.083 40.800 0.025 0.000 1.192 63 D HN 0.266 nan 8.370 nan 0.000 0.428 64 I N 1.544 122.132 120.570 0.030 0.000 2.301 64 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 64 I C 0.254 176.397 176.117 0.043 0.000 1.046 64 I CA -0.664 60.658 61.300 0.035 0.000 1.282 64 I CB 0.707 38.721 38.000 0.023 0.000 1.409 64 I HN 0.022 nan 8.210 nan 0.000 0.484 65 V N 5.055 125.012 119.914 0.071 0.000 2.680 65 V HA 0.614 4.734 4.120 -0.000 0.000 0.309 65 V C -0.323 175.827 176.094 0.093 0.000 1.052 65 V CA -0.798 61.555 62.300 0.088 0.000 0.908 65 V CB 2.066 33.959 31.823 0.116 0.000 1.001 65 V HN 0.493 nan 8.190 nan 0.000 0.431 66 I N 5.470 126.065 120.570 0.042 0.000 2.342 66 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 66 I C -0.210 175.929 176.117 0.035 0.000 1.010 66 I CA -0.161 61.109 61.300 -0.050 0.000 1.308 66 I CB 0.965 38.926 38.000 -0.065 0.000 1.400 66 I HN 0.826 nan 8.210 nan 0.000 0.488 67 F N 4.369 124.321 119.950 0.003 0.000 2.611 67 F HA 0.509 5.036 4.527 0.000 0.000 0.324 67 F C -0.449 175.355 175.800 0.005 0.000 1.061 67 F CA -1.241 56.761 58.000 0.004 0.000 0.954 67 F CB 0.980 39.981 39.000 0.001 0.000 1.301 67 F HN 0.325 nan 8.300 nan 0.000 0.482 68 N N 1.647 120.523 118.700 0.292 0.000 2.439 68 N HA 0.007 4.747 4.740 -0.000 0.000 0.249 68 N C -0.811 174.899 175.510 0.334 0.000 1.003 68 N CA -0.121 53.046 53.050 0.195 0.000 0.942 68 N CB 0.604 39.163 38.487 0.120 0.000 1.115 68 N HN 0.824 nan 8.380 nan 0.000 0.505 69 D N 3.411 123.993 120.400 0.304 0.000 2.736 69 D HA 0.047 4.687 4.640 -0.000 0.000 0.228 69 D C 0.644 177.037 176.300 0.155 0.000 1.077 69 D CA 0.096 54.270 54.000 0.290 0.000 1.096 69 D CB -0.270 40.670 40.800 0.233 0.000 1.138 69 D HN 0.666 nan 8.370 nan 0.000 0.461 70 G N 0.181 109.062 108.800 0.136 0.000 2.494 70 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.270 70 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.270 70 G C 0.622 175.595 174.900 0.121 0.000 1.423 70 G CA -0.353 44.820 45.100 0.121 0.000 1.055 70 G HN 0.386 nan 8.290 nan 0.000 0.536 71 Y N 0.421 120.737 120.300 0.026 0.000 2.220 71 Y HA 0.064 4.614 4.550 -0.000 0.000 0.291 71 Y C 2.674 178.578 175.900 0.007 0.000 1.129 71 Y CA 1.959 60.068 58.100 0.016 0.000 1.161 71 Y CB -0.396 38.072 38.460 0.012 0.000 0.997 71 Y HN 0.381 nan 8.280 nan 0.000 0.522 72 G N 0.023 108.829 108.800 0.010 0.000 2.653 72 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 72 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 72 G C 0.062 174.884 174.900 -0.130 0.000 1.138 72 G CA 0.458 45.516 45.100 -0.069 0.000 0.782 72 G HN 0.146 nan 8.290 nan 0.000 0.535 73 V N 2.040 121.873 119.914 -0.135 0.000 2.408 73 V HA 0.273 4.393 4.120 -0.000 0.000 0.267 73 V C -0.150 175.842 176.094 -0.170 0.000 1.047 73 V CA -0.493 61.720 62.300 -0.145 0.000 0.937 73 V CB 1.098 32.858 31.823 -0.105 0.000 0.999 73 V HN 0.125 nan 8.190 nan 0.000 0.472 74 K N 2.695 122.999 120.400 -0.160 0.000 2.166 74 K HA 0.611 4.931 4.320 -0.000 0.000 0.245 74 K C -0.261 176.271 176.600 -0.112 0.000 0.967 74 K CA -0.539 55.663 56.287 -0.141 0.000 0.863 74 K CB 2.077 34.498 32.500 -0.132 0.000 1.107 74 K HN 0.531 nan 8.250 nan 0.000 0.436 75 S N 1.002 116.650 115.700 -0.086 0.000 2.454 75 S HA 0.409 4.879 4.470 -0.000 0.000 0.306 75 S C -0.872 173.696 174.600 -0.054 0.000 1.100 75 S CA -0.482 57.680 58.200 -0.064 0.000 1.087 75 S CB 0.677 63.851 63.200 -0.043 0.000 1.019 75 S HN 0.403 nan 8.310 nan 0.000 0.480 76 E N 1.997 122.168 120.200 -0.049 0.000 2.433 76 E HA 0.467 4.816 4.350 -0.000 0.000 0.273 76 E C -1.440 175.142 176.600 -0.031 0.000 0.950 76 E CA -0.787 55.588 56.400 -0.041 0.000 0.796 76 E CB 1.941 31.613 29.700 -0.048 0.000 1.330 76 E HN 0.516 nan 8.360 nan 0.000 0.455 77 K N 1.232 121.616 120.400 -0.026 0.000 2.535 77 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 77 K C -1.409 175.179 176.600 -0.019 0.000 0.953 77 K CA -0.242 56.034 56.287 -0.020 0.000 0.863 77 K CB 0.501 32.992 32.500 -0.016 0.000 1.111 77 K HN 0.288 nan 8.250 nan 0.000 0.431 78 I N 3.966 124.526 120.570 -0.017 0.000 2.439 78 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 78 I C -0.333 175.776 176.117 -0.012 0.000 1.021 78 I CA -0.105 61.185 61.300 -0.016 0.000 1.091 78 I CB 1.921 39.909 38.000 -0.020 0.000 1.242 78 I HN 0.790 nan 8.210 nan 0.000 0.439 79 D N 4.370 124.763 120.400 -0.011 0.000 3.070 79 D HA -0.289 4.351 4.640 -0.000 0.000 0.220 79 D C 0.279 176.574 176.300 -0.007 0.000 1.176 79 D CA 1.105 55.100 54.000 -0.008 0.000 0.924 79 D CB -0.579 40.216 40.800 -0.008 0.000 1.124 79 D HN 0.889 nan 8.370 nan 0.000 0.411 80 N N -0.115 118.580 118.700 -0.008 0.000 2.920 80 N HA -0.161 4.579 4.740 -0.000 0.000 0.247 80 N C -0.923 174.584 175.510 -0.006 0.000 1.123 80 N CA 0.915 53.961 53.050 -0.007 0.000 0.711 80 N CB -0.470 38.014 38.487 -0.005 0.000 1.065 80 N HN 0.344 nan 8.380 nan 0.000 0.554 81 E N 0.533 120.728 120.200 -0.007 0.000 2.222 81 E HA 0.340 4.690 4.350 -0.000 0.000 0.267 81 E C -0.579 176.016 176.600 -0.008 0.000 0.884 81 E CA -0.493 55.904 56.400 -0.006 0.000 0.764 81 E CB 0.969 30.665 29.700 -0.006 0.000 1.169 81 E HN 0.021 nan 8.360 nan 0.000 0.413 82 E N 1.981 122.179 120.200 -0.004 0.000 2.104 82 E HA 0.200 4.550 4.350 -0.000 0.000 0.278 82 E C -0.707 175.888 176.600 -0.008 0.000 1.127 82 E CA -0.182 56.215 56.400 -0.005 0.000 0.897 82 E CB 0.275 29.977 29.700 0.003 0.000 1.043 82 E HN 0.353 nan 8.360 nan 0.000 0.410 83 V N 1.079 120.980 119.914 -0.021 0.000 3.001 83 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 83 V C -0.614 175.444 176.094 -0.060 0.000 1.099 83 V CA -1.097 61.182 62.300 -0.036 0.000 0.989 83 V CB 1.964 33.764 31.823 -0.037 0.000 1.040 83 V HN 0.296 nan 8.190 nan 0.000 0.434 84 L N 2.724 123.891 121.223 -0.094 0.000 2.388 84 L HA 0.714 5.054 4.340 -0.000 0.000 0.264 84 L C -0.672 176.102 176.870 -0.161 0.000 0.998 84 L CA -0.285 54.468 54.840 -0.146 0.000 0.817 84 L CB 2.048 43.969 42.059 -0.230 0.000 1.338 84 L HN 0.632 nan 8.230 nan 0.000 0.414 85 I N 4.124 124.598 120.570 -0.160 0.000 2.468 85 I HA 0.572 4.742 4.170 -0.000 0.000 0.285 85 I C -0.504 175.522 176.117 -0.152 0.000 1.039 85 I CA -0.290 60.925 61.300 -0.141 0.000 1.074 85 I CB 1.460 39.397 38.000 -0.105 0.000 1.228 85 I HN 0.587 nan 8.210 nan 0.000 0.436 86 M N 3.844 123.351 119.600 -0.154 0.000 2.716 86 M HA 0.646 5.126 4.480 -0.000 0.000 0.278 86 M C -0.825 175.425 176.300 -0.084 0.000 1.281 86 M CA -0.543 54.680 55.300 -0.129 0.000 0.814 86 M CB 1.993 34.488 32.600 -0.175 0.000 1.719 86 M HN 0.448 nan 8.290 nan 0.000 0.457 87 S N -0.539 115.132 115.700 -0.048 0.000 2.669 87 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 87 S C 0.731 175.325 174.600 -0.009 0.000 1.225 87 S CA -0.013 58.176 58.200 -0.019 0.000 0.991 87 S CB 1.635 64.838 63.200 0.004 0.000 0.987 87 S HN 0.879 nan 8.310 nan 0.000 0.552 88 E N 0.905 121.109 120.200 0.006 0.000 2.118 88 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 88 E C 1.755 178.370 176.600 0.026 0.000 0.992 88 E CA 1.555 57.965 56.400 0.016 0.000 0.804 88 E CB -0.407 29.305 29.700 0.020 0.000 0.741 88 E HN 0.789 nan 8.360 nan 0.000 0.458 89 S N 1.168 116.883 115.700 0.026 0.000 2.392 89 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 89 S C 1.372 175.997 174.600 0.042 0.000 1.041 89 S CA 1.489 59.708 58.200 0.032 0.000 1.026 89 S CB -0.228 62.991 63.200 0.031 0.000 0.845 89 S HN 0.344 nan 8.310 nan 0.000 0.465 90 D N 0.775 121.199 120.400 0.041 0.000 2.347 90 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 90 D C 0.391 176.756 176.300 0.109 0.000 0.985 90 D CA 0.324 54.363 54.000 0.065 0.000 0.879 90 D CB 0.039 40.860 40.800 0.036 0.000 0.919 90 D HN 0.402 nan 8.370 nan 0.000 0.526 91 I N 1.406 122.028 120.570 0.087 0.000 2.395 91 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 91 I C 1.445 177.615 176.117 0.089 0.000 1.023 91 I CA -0.297 61.074 61.300 0.119 0.000 1.350 91 I CB 1.864 39.916 38.000 0.086 0.000 1.409 91 I HN -0.226 nan 8.210 nan 0.000 0.507 92 L N 5.233 126.511 121.223 0.092 0.000 2.467 92 L HA 0.464 4.804 4.340 -0.000 0.000 0.213 92 L C 0.758 177.651 176.870 0.039 0.000 1.053 92 L CA 0.280 55.154 54.840 0.056 0.000 0.847 92 L CB 0.235 42.320 42.059 0.043 0.000 1.075 92 L HN 0.773 nan 8.230 nan 0.000 0.479 93 A N -0.347 122.498 122.820 0.041 0.000 2.536 93 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 93 A C -1.580 176.023 177.584 0.032 0.000 1.119 93 A CA -0.479 51.575 52.037 0.028 0.000 0.654 93 A CB 1.210 20.219 19.000 0.014 0.000 1.291 93 A HN -0.027 nan 8.150 nan 0.000 0.439 94 I N 0.002 120.586 120.570 0.022 0.000 2.646 94 I HA 0.480 4.650 4.170 -0.000 0.000 0.299 94 I C -0.816 175.309 176.117 0.013 0.000 1.036 94 I CA -1.107 60.207 61.300 0.022 0.000 1.074 94 I CB 2.209 40.222 38.000 0.021 0.000 1.258 94 I HN 0.255 nan 8.210 nan 0.000 0.430 95 V N 4.768 124.690 119.914 0.012 0.000 2.270 95 V HA 0.233 4.353 4.120 -0.000 0.000 0.263 95 V C 0.121 176.220 176.094 0.007 0.000 1.066 95 V CA -0.376 61.927 62.300 0.006 0.000 0.857 95 V CB -0.091 31.734 31.823 0.003 0.000 1.099 95 V HN 0.698 nan 8.190 nan 0.000 0.476 96 E N 2.715 122.918 120.200 0.007 0.000 2.254 96 E HA 0.743 5.093 4.350 -0.000 0.000 0.261 96 E C 0.728 177.330 176.600 0.004 0.000 1.051 96 E CA -0.156 56.248 56.400 0.006 0.000 0.902 96 E CB 1.377 31.081 29.700 0.007 0.000 1.168 96 E HN 0.769 nan 8.360 nan 0.000 0.423 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.002 19.000 0.003 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486